Alternatives and similar repositories for combined-gnn

Users that are interested in combined-gnn are comparing it to the libraries listed below

• lamalab-org / structuregraph-helpers
  Helpers for working with pymatgen structure graphs.
  ☆12Updated 7 months ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated last year
• nomad-coe / matid
  MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
  ☆13Updated 3 weeks ago
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• icanswim / qchem
  An exploration of the state of the art in the application of data science to quantum chemistry.
  ☆13Updated last week
• e3nn / e3nn-tutorial-mrs-fall-2021
  e3nn tutorial for Materials Research Society Fall Meeting 2021
  ☆13Updated 3 years ago
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 5 years ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated last year
• ihalage / analogmat
  Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.
  ☆10Updated 2 years ago
• henryorton / paramagpy
  Calculating paramagnetic NMR effects in proteins
  ☆10Updated 3 years ago
• Fung-Lab / StructRepGen
  Atomic Structure Generation from Reconstructing Structural Fingerprints
  ☆15Updated 2 years ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆31Updated 3 months ago
• aryandeshwal / BO_of_COFs
  Python code for the paper Bayesian Optimization of Nanoporous Materials.
  ☆23Updated 2 years ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 11 months ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆11Updated 5 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆17Updated 7 months ago
• eltonpan / zeosyn_gen
  DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
  ☆13Updated this week
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆25Updated 3 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆15Updated 5 months ago
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆21Updated 4 years ago
• hackingmaterials / materials-coord
  MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms
  ☆19Updated 2 years ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• BlauGroup / HiPRGen
  ☆26Updated 10 months ago
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆29Updated 2 weeks ago
• s-a-malik / inorg-synth-graph
  Inorganic Reaction Prediction
  ☆11Updated last year